tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

C25H27FN4O3S — CID 118092370

IUPACtert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cncs2)C1
InChIInChI=1S/C25H27FN4O3S/c1-24(2,3)33-23(32)29-9-8-17-10-20-16(12-28-30(20)19-6-4-18(26)5-7-19)11-25(17,14-29)22(31)21-13-27-15-34-21/h4-7,12-13,15,17H,8-11,14H2,1-3H3/t17?,25-/m0/s1
InChIKeyQWTUDDVMBBGWMJ-HHPDBAQJSA-N
MW482.58 g/mol
LogP4.69
Rot. Bonds3

About tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (PubChem CID 118092370) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
PubChem CID118092370
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Nametert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cncs2)C1
InChIInChI=1S/C25H27FN4O3S/c1-24(2,3)33-23(32)29-9-8-17-10-20-16(12-28-30(20)19-6-4-18(26)5-7-19)11-25(17,14-29)22(31)21-13-27-15-34-21/h4-7,12-13,15,17H,8-11,14H2,1-3H3/t17?,25-/m0/s1
InChIKeyQWTUDDVMBBGWMJ-HHPDBAQJSA-N
XLogP4.69
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate with MolForge

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Related Compounds

6-O-butyl 4a-O-methyl 1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a,6-dicarboxylate
CID 118097395
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl (4aR)-4a-(cyclopropylmethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 86694771
methyl 1-(4-fluorophenyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 118092338
methyl (4aR,8aS)-6-(3,4-difluorophenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-4a-carboxylate
CID 118092363
[1-(4-fluorophenyl)-6-(2-propan-2-yltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 123243329
[1-(4-fluorophenyl)-6-(2-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-4-yl)methanone
CID 123630765
tert-butyl 4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731094
[1-(4-fluorophenyl)-6-(3-propyltriazol-4-yl)sulfonyl-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinolin-4a-yl]-(1,3-thiazol-2-yl)methanone
CID 123804202
tert-butyl (4aS,7Z,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-(1,3-thiazole-4-carbonyl)-1,3,4,4a,5,8-hexahydroisoquinoline-2-carboxylate
CID 155642339
tert-butyl 1-(4-fluorophenyl)-4a-(2-iodosulfanyl-1,3-thiazole-4-carbonyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
CID 135159883
dimethyl 8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,6a,7,11-octahydro-2H-naphtho[5,6-f]indazole-3,4-dicarboxylate
CID 142877083

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
The IUPAC name of tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (CID 118092370) is tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.
What is the SMILES notation for tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
The canonical SMILES for tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is CC(C)(C)OC(=O)N1CCC2Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cncs2)C1.
What is the InChIKey of tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
The InChIKey is QWTUDDVMBBGWMJ-HHPDBAQJSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-24(2,3)33-23(32)29-9-8-17-10-20-16(12-28-30(20)19-6-4-18(26)5-7-19)11-25(17,14-29)22(31)21-13-27-15-34-21/h4-7,12-13,15,17H,8-11,14H2,1-3H3/t17?,25-/m0/s1.
What are the key properties of tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?
tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aR)-1-(4-fluorophenyl)-4a-(1,3-thiazole-5-carbonyl)-4,5,7,8,8a,9-hexahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 118092370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).